Binding information for 1okl_ligand.mol2(FDBF02585)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1okl_ligand.mol2 | 1okl | 0.634615 | -7.74 | c1(cccc2c(cccc12)N(C)C)S(=O)(=O)N | 18 |
Structure and binding mode of 1okl_ligand.mol2(FDBF02585)
Important binding residues for 1okl_ligand.mol2(FDBF02585)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1okl | HIS96 | -0.51 | 0.84 | 0.33 | -0.74 | -0.41 |
| 1okl | GLU106 | -0.22 | -1.28 | -1.5 | 0.40 | -1.10 |
| 1okl | HIS119 | -1.19 | 2.54 | 1.35 | -5.25 | -3.90 |
| 1okl | VAL121 | -1.61 | -0.08 | -1.69 | -0.17 | -1.86 |
| 1okl | VAL142 | -0.94 | -0.44 | -1.38 | 0.30 | -1.08 |
| 1okl | LEU197 | -1.69 | -1.00 | -2.69 | 0.49 | -2.19 |
| 1okl | THR198 | 1.63 | -4.22 | -2.59 | -0.34 | -2.93 |
| 1okl | THR199 | -1.31 | -0.67 | -1.98 | 1.21 | -0.78 |
| 1okl | TRP208 | -0.82 | 0.90 | 0.08 | -0.74 | -0.66 |
